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lines changed Original file line number Diff line number Diff line change @@ -33,6 +33,7 @@ Enhancements
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* Enable parallelization for analysis.nucleicacids.NucPairDist (Issue #4670)
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* Add check and warning for empty (all zero) coordinates in RDKit converter (PR #4824)
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* Added `precision` for XYZWriter (Issue #4775, PR #4771)
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+ * explicitly mark `analysis.rdf.InterRDF` and `analysis.rdf.InterRDF` as not parallelizable (Issue #4675)
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Changes
Original file line number Diff line number Diff line change @@ -218,6 +218,12 @@ class InterRDF(AnalysisBase):
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:class:`~MDAnalysis.analysis.AnalysisBase`.
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"""
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+ @classmethod
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+ def get_supported_backends (cls ):
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+ return ('serial' ,)
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+
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+ _analysis_algorithm_is_parallelizable = False
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+
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def __init__ (
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self ,
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g1 ,
@@ -563,6 +569,12 @@ class InterRDF_s(AnalysisBase):
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The `universe` parameter is superflous.
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"""
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+ @classmethod
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+ def get_supported_backends (cls ):
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+ return ('serial' ,)
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+
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+ _analysis_algorithm_is_parallelizable = False
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+
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def __init__ (
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self ,
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u ,
Original file line number Diff line number Diff line change @@ -152,3 +152,21 @@ def test_unknown_norm(sels):
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s1 , s2 = sels
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with pytest .raises (ValueError , match = "invalid norm" ):
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InterRDF (s1 , s2 , sels , norm = "foo" )
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+
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+ @pytest .mark .parametrize (
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+ "classname,is_parallelizable" ,
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+ [
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+ (mda .analysis .rdf , False ),
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+ ]
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+ )
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+ def test_class_is_parallelizable (classname , is_parallelizable ):
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+ assert classname .InterRDF ._analysis_algorithm_is_parallelizable == is_parallelizable
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+
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+ @pytest .mark .parametrize (
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+ "classname,backends" ,
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+ [
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+ (mda .analysis .rdf , ('serial' ,)),
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+ ]
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+ )
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+ def test_supported_backends (classname , backends ):
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+ assert classname .InterRDF .get_supported_backends () == backends
Original file line number Diff line number Diff line change @@ -171,3 +171,21 @@ def test_rdf_attr_warning(rdf, attr):
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wmsg = f"The `{ attr } ` attribute was deprecated in MDAnalysis 2.0.0"
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with pytest .warns (DeprecationWarning , match = wmsg ):
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getattr (rdf , attr ) is rdf .results [attr ]
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+
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+ @pytest .mark .parametrize (
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+ "classname,is_parallelizable" ,
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+ [
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+ (mda .analysis .rdf , False ),
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+ ]
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+ )
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+ def test_class_is_parallelizable (classname , is_parallelizable ):
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+ assert classname .InterRDF_s ._analysis_algorithm_is_parallelizable == is_parallelizable
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+
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+ @pytest .mark .parametrize (
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+ "classname,backends" ,
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+ [
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+ (mda .analysis .rdf , ('serial' ,)),
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+ ]
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+ )
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+ def test_supported_backends (classname , backends ):
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+ assert classname .InterRDF_s .get_supported_backends () == backends
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